benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate

C26H22N2O6 — CID 88677162

IUPACbenzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
SMILESC#CCO[C@@H]1[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1C(C(=O)OCc1ccccc1)=C(C)C
InChIInChI=1S/C26H22N2O6/c1-4-14-33-25-21(27-22(29)18-12-8-9-13-19(18)23(27)30)24(31)28(25)20(16(2)3)26(32)34-15-17-10-6-5-7-11-17/h1,5-13,21,25H,14-15H2,2-3H3/t21-,25+/m0/s1
InChIKeyNUIBSJSBUBXUTP-SQJMNOBHSA-N
MW458.47 g/mol
LogP2.51
Rot. Bonds7

About benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate

benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 88677162) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID88677162
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Namebenzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
SMILESC#CCO[C@@H]1[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1C(C(=O)OCc1ccccc1)=C(C)C
InChIInChI=1S/C26H22N2O6/c1-4-14-33-25-21(27-22(29)18-12-8-9-13-19(18)23(27)30)24(31)28(25)20(16(2)3)26(32)34-15-17-10-6-5-7-11-17/h1,5-13,21,25H,14-15H2,2-3H3/t21-,25+/m0/s1
InChIKeyNUIBSJSBUBXUTP-SQJMNOBHSA-N
XLogP2.51
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate (CID 88677162) is benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate is C#CCO[C@@H]1[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1C(C(=O)OCc1ccccc1)=C(C)C.
What is the InChIKey of benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is NUIBSJSBUBXUTP-SQJMNOBHSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-4-14-33-25-21(27-22(29)18-12-8-9-13-19(18)23(27)30)24(31)28(25)20(16(2)3)26(32)34-15-17-10-6-5-7-11-17/h1,5-13,21,25H,14-15H2,2-3H3/t21-,25+/m0/s1.
What are the key properties of benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate?
benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 458.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 88677162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).